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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-07-01 23:27:26 +00:00
parent 8366b35459
commit 9656958169
245 changed files with 4890 additions and 4832 deletions
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16
lib/gpu/lal_lj_gromacs_ext.cpp
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@ -9,7 +9,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
begin :
email : nguyentd@ornl.gov
***************************************************************************/
@ -33,7 +33,7 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4, double **host_ljsw5,
double **host_ljsw4, double **host_ljsw5,
double **cut_inner, double **cut_inner_sq) {
LJGRMMF.clear();
gpu_mode=LJGRMMF.device->gpu_mode();
@ -59,7 +59,7 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
if (world_me==0)
LJGRMMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
special_lj, inum, nall, 300, maxspecial, cell_size,
gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
host_ljsw4, host_ljsw5, cut_inner, cut_inner_sq);
LJGRMMF.device->world_barrier();
@ -78,11 +78,11 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
if (gpu_rank==i && world_me!=0)
init_ok=LJGRMMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
special_lj, inum, nall, 300, maxspecial, cell_size,
gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
host_ljsw4, host_ljsw5, cut_inner, cut_inner_sq);
LJGRMMF.device->gpu_barrier();
if (message)
if (message)
fprintf(screen,"Done.\n");
}
if (message)
@ -107,8 +107,8 @@ int ** ljgrm_gpu_compute_n(const int ago, const int inum_full,
return LJGRMMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
subhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success);
}
}
void ljgrm_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
@ -118,7 +118,7 @@ void ljgrm_gpu_compute(const int ago, const int inum_full, const int nall,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
}
double ljgrm_gpu_bytes() {
return LJGRMMF.host_memory_usage();
}